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Molecules publishes Special Issues to create collections of papers on specific topics, with the aim of building a community of authors and readers to discuss the latest research and develop new ideas and research directions. Special Issues are led by Guest Editors, who are experts on the topic and all Special Issue submissions follow MDPI's standard editorial process. The journal’s Editor-in-Chief and/or designated Editorial Board Member will oversee Guest Editor appointments and Special Issue proposals, checking their content for relevance and ensuring the suitability of the material for the journal. The papers published in a Special Issue will be collected and displayed on a dedicated page of the journal’s website. Further information on MDPI's Special Issue policies and Guest Editor responsibilities can be found here. For any inquiries related to a Special Issue, please contact the Editorial Office.

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New Dereplication Approaches for Targeting Bioactive Metabolites from Natural Products submission deadline 31 Dec 2026 | Viewed by 443 | Submission Open
Keywords: natural products; natural sources; bioactive metabolites; dereplication; LC‑MS/MS; chromatographic techniques; NMR spectroscopy; metabolomics; molecular networking; spectral libraries; in silico tools; bioactivity‑guided isolation; antioxidant activity; anti‑inflammatory activity; antimicrobial activity; anticancer activity
(This special issue belongs to the Section Natural Products Chemistry)
Plant Natural Products: From Classical to (Bio)Technological and AI Research submission deadline 31 Dec 2026 | Viewed by 435 | Submission Open
Keywords: extraction and bioassay-guided isolation; bioactivities (communicable diseases like infections and non-communicable diseases like cancer, hyperglycemia, hypertension, diabetes, and hyperpigmentation); plant biosynthetic enzymes; green extraction technology; plant metabolomics and proteomics; molecular simulation (molecular docking and molecular dynamics); chemoinformatics (SAR and QSAR); AI (machine learning and deep learning)
(This special issue belongs to the Section Natural Products Chemistry)
Computational Chemistry in Homogeneous and Heterogeneous Catalysis and Surface Chemistry
edited by Haya Kornweitz and
submission deadline 31 Dec 2026 | Viewed by 419 | Submission Open
Keywords: density functional theory (DFT); heterogeneous catalysis; homogeneous catalysis; surface reactions; reaction mechanism; metallic Surfaces; nanoparticles; adsorption; desorption; ab initio calculations; material science; surface modelling; reaction kinetics; thermochemistry and reactivity; transition State theory; potential energy surfaces (PES); hydrogenation; hydrogen evolution reaction (HER); oxygen evolution reaction (OER); CO2 reduction; electrocatalysis; machine learning
Bioactive and Nutritional Molecules: From Natural Sources to Therapeutic and Health Applications, 2nd Edition
edited by
submission deadline 31 Dec 2026 | Viewed by 408 | Submission Open
Keywords: bioactive and nutritional molecules; natural therapeutic agents; bioactive compounds
(This special issue belongs to the Section Cross-Field Chemistry)
Benefits, Properties and Innovative Uses of Flavonoids submission deadline 31 Dec 2026 | Viewed by 400 | Submission Open
Keywords: flavonoids; polyphenols; cocrystals; bioactive compounds; antioxidant activity; health benefits; functional foods; nutraceuticals; solubility; bioavailability
(This special issue belongs to the Section Natural Products Chemistry)
Plant-Derived Natural Products: Isolation, Structural Characterization, and Bioactivities
edited by Felipe Moura Araújo da Silva, and
submission deadline 31 Dec 2026 | Viewed by 375 | Submission Open
Keywords: phytochemistry; medicinal plants; nuclear magnetic resonance (NMR); LC-MS; GC-MS; plant metabolomics; untargeted metabolomics; bioactivity-guided fractionation; pharmacological evaluation; pharmacognosy
(This special issue belongs to the Section Natural Products Chemistry)
Computational Chemistry of Non-Covalent and Coordination Interactions submission deadline 31 Dec 2026 | Viewed by 369 | Submission Open
Keywords: noncovalent interactions; coordination compounds; hydrogen bonds; metal complexes; stacking interactions; π-interactions; computational chemistry; density functional theory
(This special issue belongs to the Section Computational and Theoretical Chemistry)
Bioactive Phytochemicals as Antioxidant Agents submission deadline 31 Dec 2026 | Viewed by 350 | Submission Open
Keywords: natural-based bioactive compounds; phytochemicals; antioxidants; biological activity; additives; adjuvants, nutraceuticals; food products; pharmaceutical products
(This special issue belongs to the Section Natural Products Chemistry)
Chemometrics and Machine Learning in Forensic Chemistry
edited by Eugenio Alladio
submission deadline 31 Dec 2026 | Viewed by 344 | Submission Open
Keywords: chemometrics; machine learning; forensic chemistry; forensic toxicology; multivariate analysis; spectroscopy; imaging; evidence evaluation; classification
(This special issue belongs to the Section Analytical Chemistry)
From Discovery to Delivery: Novel Anticancer Molecules and Advanced Targeting Strategies
edited by
submission deadline 31 Dec 2026 | Viewed by 343 | Submission Open
Keywords: anticancer drug discovery; targeted drug delivery; nanocarriers; tumor-targeting ligands; controlled release
(This special issue belongs to the Section Medicinal Chemistry)
Bioactive Compounds in Plant-Derived Extracellular Vesicles and Their Biomedical Applications
edited by
submission deadline 31 Dec 2026 | Viewed by 340 | Submission Open
Keywords: plant-derived extracellular vesicles; nanomedicine; nanomaterials; biological characteristics; bioactive compounds; biomedical applications; drug delivery
(This special issue belongs to the Section Natural Products Chemistry)
Chemical Characterization and Anti-Inflammatory/Antinociceptive Activities of Extracts from Medicinal Plants submission deadline 31 Dec 2026 | Viewed by 340 | Submission Open
Keywords: medicinal plants; phytochemistry; plant extracts; chemical characterization; bioactive compounds; anti-inflammatory activity; antinociceptive activity; natural products
(This special issue belongs to the Section Natural Products Chemistry)
Advances in Biomass Conversion, Biofuel Production and Biorefinery Processes submission deadline 31 Dec 2026 | Viewed by 334 | Submission Open
Keywords: biomass conversion; biofuels; catalysis; biorefinery integration; CO2 utilization; hydrogen production; energy storage; life-cycle and techno-economic analysis
(This special issue belongs to the Section Green Chemistry)
Advances in Functional Materials for Heterogeneous Electrocatalysis
edited by
submission deadline 31 Dec 2026 | Viewed by 331 | Submission Open
Keywords: interfacial interactions; environmental sustainability; energy conversion; water remediation; in situ characterization; first-principles calculations; machine learning
(This special issue belongs to the Section Electrochemistry)
Coordination Compounds: Synthesis, Structural Characterization and Versatile Biological Applications
edited by
submission deadline 31 Dec 2026 | Viewed by 331 | Submission Open
Keywords: coordination compounds; essential/non-essential metal ions; biological activity; antitumor; antimicrobial; in vitro assays; carrier; inorganic/organic matrix
(This special issue belongs to the Section Inorganic Chemistry)
Advanced Analytical Strategies and Innovative Processing Technologies for Food Quality and Safety submission deadline 31 Dec 2026 | Viewed by 331 | Submission Open
Keywords: food quality and safety assurance; innovative food processing (HPP, PEF, Cold Plasma, etc.); pesticide residue analysis and mitigation; food contaminants; non-targeted analysis (NTA); food contact materials and NIAS analysis; food fingerprinting and authenticity; personalized nutrition and bioactive stability; AI and chemometric modeling in food science; advanced mass spectrometry (UPLC-MS/MS, GC-HRMS)
(This special issue belongs to the Section Food Chemistry)
Isolation and Functions of Bioactive Peptides in Food
edited by Noé Ontiveros and Oscar Gerardo Figueroa Salcido
submission deadline 31 Dec 2026 | Viewed by 329 | Submission Open
Keywords: bioactive peptides; protein hydrolysates; functional foods; nutraceuticals; disease prevention; therapy; delivery; in silico
(This special issue belongs to the Section Food Chemistry)
Advances in Small Bioactive Molecules: From Molecular Pathways to Health Benefits submission deadline 31 Dec 2026 | Viewed by 322 | Submission Open
Keywords: small bioactive molecules; nutraceuticals; functional foods; disease prevention; diet–health interactions; signal transduction pathways
(This special issue belongs to the Section Medicinal Chemistry)
Current Advances in Biodegradable Polymers
edited by Aurelio Ramírez-Hernández and Alejandro Aparicio-Saguilán
submission deadline 31 Dec 2026 | Viewed by 319 | Submission Open
Keywords: natural and synthetic polymers; biodegradation; synthesis; characterization; composites; nanomaterials; processing; environmental impact; molecular modeling
(This special issue belongs to the Section Materials Chemistry)
Essential Oils in Food Safety and Human Health: Bioactive Phytochemistry, Mechanisms of Action, and Applications submission deadline 31 Dec 2026 | Viewed by 317 | Submission Open
Keywords: essential oil bioactivity; structure–activity relationships; food safety and preservation; antimicrobial resistance; nanoemulsions; encapsulation; functional foods; nutraceuticals; mechanisms of action; bioavailability and bioaccessibility; active food packaging; in silico molecular docking
(This special issue belongs to the Section Natural Products Chemistry)
Stimuli-Responsive Molecular Crystals: From Structure to Function
edited by
submission deadline 31 Dec 2026 | Viewed by 311 | Submission Open
Keywords: stimuli-responsive molecular crystals; thermosalient and photosalient effects; supramolecular chemistry and crystal engineering; molecular design and polymorphism; anisotropic thermal expansion and molecular packing effects; solid-state phase transitions; crystallography under external stimuli; structure–property relationships in molecular solids; computational chemistry of molecular crystals
(This special issue belongs to the Section Materials Chemistry)
Fluorescent Organic Molecules: Design, Properties, and Applications
edited by Minghao Hu
submission deadline 31 Dec 2026 | Viewed by 309 | Submission Open
Keywords: fluorescent organic molecules; molecular design; photophysical properties; bioimaging; chemical sensing; biomedical applications
(This special issue belongs to the Section Photochemistry)
Synthesis of Innovative and Smart Materials for Batteries
edited by and Kangyu Zou
submission deadline 31 Dec 2026 | Viewed by 301 | Submission Open
Keywords: batteries; energy storage; electrodes; materials design; smart functional components
(This special issue belongs to the Section Materials Chemistry)
Examples and Challenges of Generative AI Use in Inorganic Chemistry Research
edited by Takashiro Akitsu
submission deadline 31 Dec 2026 | Viewed by 296 | Submission Open
Keywords: generative AI in inorganic chemistry; machine learning for inorganic materials; inorganic reaction prediction; AI‑driven coordination chemistry; computational inorganic chemistry; inorganic crystal structure prediction; inorganic synthesis optimization; AI for energy‑related inorganic materials; inorganic photocatalysts; AI‑based electronic structure analysis
(This special issue belongs to the Section Inorganic Chemistry)
Structure and Bonding of Compounds: Experimental and Theoretical Studies submission deadline 31 Dec 2026 | Viewed by 296 | Submission Open
Keywords: chemical bonding; bonding analysis; molecular structure; calculations; interactions; MO analysis; VB analysis; quantum theory of atoms in molecules (QTAIM); machine learning; molecular dynamics
(This special issue belongs to the Section Computational and Theoretical Chemistry)
Novel Micro- and Nanocomposites as Ionizing Radiation Shielding Materials: From the Concept to Real-Life Protection
edited by
submission deadline 31 Dec 2026 | Viewed by 293 | Submission Open
Keywords: nanocomposites; microcomposites; shielding; radiation; ionizing radiation
(This special issue belongs to the Section Materials Chemistry)
Electrochemical Approaches in Bioanalysis: Translational Applications in Medicine and Environmental Monitoring
edited by Mihaela Tertis
submission deadline 31 Dec 2026 | Viewed by 292 | Submission Open
Keywords: electrochemical bioanalysis; sensors and biosensors; nanomaterials and biomimetic-based platforms; point-of-care diagnostics; environmental monitoring
(This special issue belongs to the Section Electrochemistry)
Application of Polyacrylonitrile in Catalytic Conversion and Environmental Remediation
edited by
submission deadline 31 Dec 2026 | Viewed by 284 | Submission Open
Keywords: polyacrylonitrile (PAN); environmental remediation; catalytic conversion; functionalized composites
(This special issue belongs to the Section Macromolecular Chemistry)
Analytical Techniques for Environmental Contamination
edited by Shiming Song
submission deadline 31 Dec 2026 | Viewed by 271 | Submission Open
Keywords: environmental analytical chemistry; environmental monitoring; pollution control; pollution monitoring; green methodologies
(This special issue belongs to the Section Analytical Chemistry)
Bioactive Compounds in Traditional Herbal Medicines submission deadline 31 Dec 2026 | Viewed by 267 | Submission Open
Keywords: natural products; medicinal plants; traditional medicine; bioactive molecules; crude drugs; pharmacological activity; molecular mechanisms; phytochemistry; secondary metabolites; ethnopharmacology
(This special issue belongs to the Section Natural Products Chemistry)
Fluorescent and Colorimetric Chemosensors: Design and Practical Applications
edited by
submission deadline 31 Dec 2026 | Viewed by 266 | Submission Open
Keywords: fluorescent probes; colorimetric sensors; chemosensors; molecular recognition; bioimaging; environmental monitoring; supramolecular chemistry; trace analysis
(This special issue belongs to the Section Photochemistry)
Recent Advances in Clean and Efficient Coal Separation submission deadline 31 Dec 2026 | Viewed by 264 | Submission Open
Keywords: coal; intelligentization; flotation; gravity separation; dry separation; coal-based materials; coal-based solid waste; interfacial interaction
(This special issue belongs to the Section Green Chemistry)
Chiral Catalyst Design and Asymmetric Synthesis
edited by Stefano Dughera
submission deadline 31 Dec 2026 | Viewed by 260 | Submission Open
Keywords: chiral catalyst design; asymmetric catalysis; enantioselective synthesis; organocatalysis; green chemistry
(This special issue belongs to the Section Organic Chemistry)
Heterogeneous Catalysis and Functional Oxide Materials: A Theme Issue in Honor of Professor Steven L. Suib
edited by
submission deadline 31 Dec 2026 | Viewed by 260 | Submission Open
Keywords: advanced catalytic materials and mechanisms; porous and mesoporous materials synthesis and applications; functional oxide materials; environmental photochemistry and photocatalysis; heterogeneous catalysis; novel characterization techniques for catalysts
(This special issue belongs to the Section Inorganic Chemistry)
Naphthalene-Based Molecules: Design, Synthesis, and Functional Applications
edited by
submission deadline 31 Dec 2026 | Viewed by 260 | Submission Open
Keywords: naphthalene; design and synthesis; transformations; functional materials; drug discovery
(This special issue belongs to the Section Organic Chemistry)
Therapeutic Potential of Bioactive Compounds Against Neurodegenerative Diseases submission deadline 31 Dec 2026 | Viewed by 259 | Submission Open
Keywords: neurodegenerative diseases; bioactive compounds; drug discovery; medicinal chemistry; structure-activity relationship; mechanisms of action
(This special issue belongs to the Section Medicinal Chemistry)
Protein Kinase: Structure, Function and Inhibitors
edited by
submission deadline 31 Dec 2026 | Viewed by 256 | Submission Open
Keywords: protein kinase; protein phosphorylation; ATP-binding site; allosteric regulation; structure–function relationship; conformational change; cellular signaling pathways; drug discovery; ATP-competitive inhibitors; allosteric inhibitors
(This special issue belongs to the Section Chemical Biology)
Recent Advances in Nanomedicine and Their Toxicological Implications submission deadline 31 Dec 2026 | Viewed by 255 | Submission Open
Keywords: nanomedicine; toxicity; prevention; diagnosis; treatment
(This special issue belongs to the Section Medicinal Chemistry)
Novel Materials for Sensing
edited by and
submission deadline 31 Dec 2026 | Viewed by 255 | Submission Open
Keywords: novel materials; sensor design; nanomaterials; functional polymers; biosensors; chemical sensing; electrochemical detection; fluorescent probe
(This special issue belongs to the Section Materials Chemistry)
Organic Chemistry in Europe submission deadline 31 Dec 2026 | Viewed by 253 | Submission Open
Keywords: organic synthesis; catalysis; asymmetric synthesis; organometallic chemistry; computational organic chemistry; heterocyclic chemistry; radical chemistry; cross-coupling reactions; C-H activation
(This special issue belongs to the Section Organic Chemistry)
Chemistry of Environmentally Friendly Corrosion Inhibitors Using Emerging Technologies submission deadline 31 Dec 2026 | Viewed by 252 | Submission Open
Keywords: green corrosion inhibitors; computational chemistry; sustainable synthesis; machine learning; adsorption mechanism
Chemistry of Grapes and Wine: Analysis Methods, Applications and Challenges
edited by Ignacio Ontañón and Ignacio Arias-Pérez
submission deadline 31 Dec 2026 | Viewed by 252 | Submission Open
Keywords: wine chemistry; grape composition; wine aroma; gas chromatography–mass spectrometry (GC-MS); liquid chromatography–mass spectrometry (LC-MS); spectroscopic techniques; phenolic compounds; metabolomics; chemometrics
(This special issue belongs to the Section Food Chemistry)
Featured Review Papers in Gel Biomaterials
edited by , Clara López-Iglesias and
submission deadline 31 Dec 2026 | Viewed by 247 | Submission Open
Keywords: hydrogels; aerogels; proteins; polysaccharides; drug delivery; functional food; regenerative medicine; 3D-bioprinting; biofabrication; personalized medicine
(This special issue belongs to the Section Materials Chemistry)
Removal of Micro- and Nanoplastics from Water
edited by
submission deadline 31 Dec 2026 | Viewed by 245 | Submission Open
Keywords: microplastics; nanoplastics; water purification; adsorption; photocatalysis; membrane filtration; biodegradation; electrochemical removal; environmental remediation; sustainable materials
(This special issue belongs to the Section Green Chemistry)
Glycomics-Driven Molecular Discovery: Diagnostics, Therapeutics and Vaccines for Global Health
edited by , Arun Everest-Dass and
submission deadline 31 Dec 2026 | Viewed by 242 | Submission Open
Keywords: carbohydrate-based drug discovery; glycoscience; antiviral drugs; anti-infective therapeutics; influenza research; glycotherapeutics; drug-resistant bacteria; biomolecular drug design; cancer; cancer biomarker discovery; anti-cancer drug discovery
(This special issue belongs to the Section Bioorganic Chemistry)
Natural Compounds with Anticancer Activity
edited by and Alejandro García-Carrancá
submission deadline 31 Dec 2026 | Viewed by 240 | Submission Open
Keywords: natural compounds; cytotoxicity; cancer; resistance; pharmacognosy; herbal medicine; anticancer drug; secondary metabolites; therapeutic agents
(This special issue belongs to the Section Natural Products Chemistry)
Membrane Materials for Wastewater Treatment
edited by Chrysoula Athanasekou
submission deadline 31 Dec 2026 | Viewed by 238 | Submission Open
Keywords: membrane technologies; ultrafiltration; nanofiltration; reverse osmosis; membrane distillation; emerging contaminants; environmental remediation; wastewater treatment
(This special issue belongs to the Section Applied Chemistry)
Advanced Oxidation Processes for Organic Wastewater Treatment: Recent Advances and Future Prospects submission deadline 31 Dec 2026 | Viewed by 236 | Submission Open
Keywords: advanced oxidation processes; chemical oxidation; reactive oxygen species; organic pollutant degradation; oxidation mechanisms; water chemistry
(This special issue belongs to the Section Green Chemistry)
Bioactive Compounds and Emerging Technologies in Food Processing and Functional Systems submission deadline 31 Dec 2026 | Viewed by 233 | Submission Open
Keywords: bioactive compounds; emerging non-thermal technologies; active food packaging; nanotechnology; food control; food technology
(This special issue belongs to the Section Food Chemistry)
Advanced Photocatalytic Materials for Environmental Applications: Synthesis, Characterization, Experimental and Computational Approaches
edited by
submission deadline 31 Dec 2026 | Viewed by 230 | Submission Open
Keywords: solar photocatalysis; biomass valorisation; green H2 production; CO2 reduction; valuable chemicals and fuels production; semiconductors; upconversion; doping; nanocomposites; physico-chemical properties; sustainable materials; computational approaches
(This special issue belongs to the Section Photochemistry)
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